3-[4-(2-methanesulfonylethyl)piperazin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 501214
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(CCN1CCN(CCC(=O)N2Cc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-26(24,25)15-14-21-12-10-20(11-13-21)8-7-19(23)22-9-6-17-4-2-3-5-18(17)16-22/h2-5H,6-16H2,1H3
• InChIKey: MEFUTENHUHICJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methanesulfonylethyl)piperazin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-methanesulfonylethyl)piperazin-1-yl]propan-1-one
• 别名: 2-(3-{4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.279874
• LogD (pH = 7.4): -0.22494957
• Log P: -0.16325124
• 摩尔折射率: 104.4274 cm^3
• 极化性: 41.24457 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.93
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6